N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C25H21N3O4 — CID 135417635

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135417635) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• PubChem CID: 135417635
• Molecular Formula: C25H21N3O4
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H21N3O4/c1-16-6-9-18(10-7-16)25(30)28(13-17-8-11-21-22(12-17)32-15-31-21)14-23-26-20-5-3-2-4-19(20)24(29)27-23/h2-12H,13-15H2,1H3,(H,26,27,29)
• InChIKey: YDWWPZFNUGKIBT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135417635) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The InChIKey is YDWWPZFNUGKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-6-9-18(10-7-16)25(30)28(13-17-8-11-21-22(12-17)32-15-31-21)14-23-26-20-5-3-2-4-19(20)24(29)27-23/h2-12H,13-15H2,1H3,(H,26,27,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135417635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).